(1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol

C26H30FN9O6 — CID 164844037

IUPAC(1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol
SMILES[N-]=[N+]=NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H30FN9O6/c27-20-24(39-13-15-7-3-1-4-8-15)19(12-31-34-28)41-26(25(20)40-14-16-9-5-2-6-10-16)42-23-18(33-36-30)11-17(32-35-29)21(37)22(23)38/h1-10,17-26,37-38H,11-14H2/t17-,18+,19-,20+,21+,22-,23-,24-,25-,26-/m1/s1
InChIKeyGMLSTUWWDQXYNG-POSIYRNESA-N
MW583.58 g/mol
LogP4.40
Rot. Bonds12

About (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol

(1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol (PubChem CID 164844037) has the molecular formula C26H30FN9O6 and a molecular weight of 583.58 g/mol. Its IUPAC name is (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol
PubChem CID164844037
Molecular FormulaC26H30FN9O6
Molecular Weight583.58 g/mol
Exact Mass583.23
IUPAC Name(1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol
SMILES[N-]=[N+]=NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H30FN9O6/c27-20-24(39-13-15-7-3-1-4-8-15)19(12-31-34-28)41-26(25(20)40-14-16-9-5-2-6-10-16)42-23-18(33-36-30)11-17(32-35-29)21(37)22(23)38/h1-10,17-26,37-38H,11-14H2/t17-,18+,19-,20+,21+,22-,23-,24-,25-,26-/m1/s1
InChIKeyGMLSTUWWDQXYNG-POSIYRNESA-N
XLogP4.40
TPSA223.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.58
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol (CID 164844037) is (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol is [N-]=[N+]=NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](F)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol?
The InChIKey is GMLSTUWWDQXYNG-POSIYRNESA-N. The full InChI is InChI=1S/C26H30FN9O6/c27-20-24(39-13-15-7-3-1-4-8-15)19(12-31-34-28)41-26(25(20)40-14-16-9-5-2-6-10-16)42-23-18(33-36-30)11-17(32-35-29)21(37)22(23)38/h1-10,17-26,37-38H,11-14H2/t17-,18+,19-,20+,21+,22-,23-,24-,25-,26-/m1/s1.
What are the key properties of (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol?
(1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol has a molecular weight of 583.58 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol is sourced from PubChem (CID 164844037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).